4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile

C21H16FN5O — CID 86578019

IUPAC4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(F)cc2)nc2ccnn12
InChIInChI=1S/C21H16FN5O/c1-13-9-15(12-23)10-14(2)21(13)28-20-11-18(26-19-7-8-24-27(19)20)25-17-5-3-16(22)4-6-17/h3-11H,1-2H3,(H,25,26)
InChIKeyWVZNAGYRPXFMRY-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.89
Rot. Bonds4

About 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile

4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 86578019) has the molecular formula C21H16FN5O and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID86578019
Molecular FormulaC21H16FN5O
Molecular Weight373.39 g/mol
Exact Mass373.13
IUPAC Name4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(F)cc2)nc2ccnn12
InChIInChI=1S/C21H16FN5O/c1-13-9-15(12-23)10-14(2)21(13)28-20-11-18(26-19-7-8-24-27(19)20)25-17-5-3-16(22)4-6-17/h3-11H,1-2H3,(H,25,26)
InChIKeyWVZNAGYRPXFMRY-UHFFFAOYSA-N
XLogP4.89
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile (CID 86578019) is 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(F)cc2)nc2ccnn12.
What is the InChIKey of 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is WVZNAGYRPXFMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O/c1-13-9-15(12-23)10-14(2)21(13)28-20-11-18(26-19-7-8-24-27(19)20)25-17-5-3-16(22)4-6-17/h3-11H,1-2H3,(H,25,26).
What are the key properties of 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 373.39 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 86578019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).